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91T
91T
Name:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C14 H21 N2 O16 P3
SMILES:OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O
InChi:InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1
Definition date:2017-03-31
Last modified:2017-06-23
Release date:2017-06-28
Identifier:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
92D
92D
Name:N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
Formula:C26 H30 N4 O2
SMILES:c1(ccc(cc1c3cc(N2CCOCC2)ncn3)C(Nc4cc(ccc4)C(C)(C)C)=O)C
InChi:InChI=1S/C26H30N4O2/c1-18-8-9-19(25(31)29-21-7-5-6-20(15-21)26(2,3)4)14-22(18)23-16-24(28-17-27-23)30-10-12-32-13-11-30/h5-9,14-17H,10-13H2,1-4H3,(H,29,31)
Definition date:2017-03-29
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
92J
92J
Name:N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
Formula:C28 H29 F3 N4 O4
SMILES:c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C
InChi:InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
Definition date:2017-03-29
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
89J
89J
Name:2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
Formula:C12 H13 N3 O
SMILES:c1ccccc1C=2C(=CC(N(C)N=2)=O)NC
InChi:InChI=1S/C12H13N3O/c1-13-10-8-11(16)15(2)14-12(10)9-6-4-3-5-7-9/h3-8,13H,1-2H3
Definition date:2017-01-12
Last modified:2017-06-23
Release date:2017-06-28
Identifier:2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
8HV
8HV
Name:5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
Formula:C24 H26 F N3 O3
SMILES:N(C(n2cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)(O)C)cc4
InChi:InChI=1S/C24H26FN3O3/c1-24(2,31)22(29)27-11-9-17(10-12-27)16-4-7-21(8-5-16)26-23(30)28-14-18-3-6-20(25)13-19(18)15-28/h3-8,13-15,17,31H,9-12H2,1-2H3,(H,26,30)
Definition date:2017-02-09
Last modified:2017-06-23
Release date:2017-06-28
Identifier:5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
8HW
8HW
Name:4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
Formula:C27 H25 F2 N O6
SMILES:Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3
InChi:InChI=1S/C27H25F2NO6/c1-16-18(3-2-4-21(16)17-5-6-24-26(10-17)35-8-7-34-24)15-36-25-12-22(28)19(9-23(25)29)13-30-14-20(31)11-27(32)33/h2-6,9-10,12,30H,7-8,11,13-15H2,1H3,(H,32,33)
Definition date:2017-02-07
Last modified:2017-06-23
Release date:2017-06-28
Identifier:4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
8HY
8HY
Name:N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide
Formula:C25 H23 N3 O2
SMILES:N(C(c1ccc(cc1)NC(n3cc2c(cccc2)c3)=O)=O)CCCc4ccccc4
InChi:InChI=1S/C25H23N3O2/c29-24(26-16-6-9-19-7-2-1-3-8-19)20-12-14-23(15-13-20)27-25(30)28-17-21-10-4-5-11-22(21)18-28/h1-5,7-8,10-15,17-18H,6,9,16H2,(H,26,29)(H,27,30)
Definition date:2017-02-09
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide
8J8
8J8
Name:~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide
Formula:C27 H32 N2 O4
SMILES:COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CNCCNC(C)=O
InChi:InChI=1S/C27H32N2O4/c1-19-22(11-8-12-24(19)21-9-6-5-7-10-21)18-33-23-15-26(31-3)25(27(16-23)32-4)17-28-13-14-29-20(2)30/h5-12,15-16,28H,13-14,17-18H2,1-4H3,(H,29,30)
Definition date:2017-02-08
Last modified:2017-06-23
Release date:2017-06-28
Identifier:~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide
8NQ
8NQ
Name:1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
Formula:C21 H19 Br N6 O3
SMILES:NC(=O)c1nn(CC(=O)N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(Br)n4)c5ccccc15
InChi:InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
Definition date:2017-02-13
Last modified:2017-06-23
Release date:2017-06-28
Identifier:1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
9BA
9BA
Name:N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
Formula:C28 H44 N8 O5
SMILES:CN/C(NCCCC1NC(=O)C(C)(NC(=O)C(C)C)CCNC(C(NC(C(NC1=O)CC)=O)c2ccccc2)=O)=N
InChi:InChI=1S/C28H44N8O5/c1-6-19-23(38)35-21(18-11-8-7-9-12-18)25(40)31-16-14-28(4,36-22(37)17(2)3)26(41)34-20(24(39)33-19)13-10-15-32-27(29)30-5/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H3,29,30,32)/t19-,20-,21+,28+/m0/s1
Definition date:2017-04-17
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
9F8
9F8
Name:3-(3-methylindol-1-yl)propanoic acid
Formula:C12 H13 N O2
SMILES:Cc1cn(CCC(O)=O)c2ccccc12
InChi:InChI=1S/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
Definition date:2017-05-16
Last modified:2017-06-23
Release date:2017-06-28
Identifier:3-(3-methylindol-1-yl)propanoic acid
9FE
9FE
Name:3-bromanyl-1~{H}-indazole-5-carboxylic acid
Formula:C8 H5 Br N2 O2
SMILES:OC(=O)c1ccc2[nH]nc(Br)c2c1
InChi:InChI=1S/C8H5BrN2O2/c9-7-5-3-4(8(12)13)1-2-6(5)10-11-7/h1-3H,(H,10,11)(H,12,13)
Definition date:2017-05-16
Last modified:2017-06-23
Release date:2017-06-28
Identifier:3-bromanyl-1~{H}-indazole-5-carboxylic acid
9FH
9FH
Name:5-methyl-1-phenyl-pyrazole-4-carboxylic acid
Formula:C11 H10 N2 O2
SMILES:Cc1n(ncc1C(O)=O)c2ccccc2
InChi:InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
Definition date:2017-05-16
Last modified:2017-06-23
Release date:2017-06-28
Identifier:5-methyl-1-phenyl-pyrazole-4-carboxylic acid
9FN
9FN
Name:2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
Formula:C14 H8 Cl N O5
SMILES:OC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O
InChi:InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
Definition date:2017-05-17
Last modified:2017-06-23
Release date:2017-06-28
Identifier:2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
6SG
6SG
Name:S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione
Formula:C23 H22 Fe N4 O7 S
SMILES:[Fe].N[CH](CC[CH](O)NC(=CSCC(=O)NCC1C=CC=C1)C(=O)NCC(O)=O)C(O)=O.C2C=CC=C2
InChi:InChI=1S/C18H21N4O7S.C5H.Fe/c19-12(18(28)29)5-6-14(23)22-13(17(27)21-8-16(25)26)9-30-10-15(24)20-7-11-3-1-2-4-11
Definition date:2016-06-15
Last modified:2017-06-23
Release date:2017-06-28
Identifier:(2~{S},5~{S})-2-azanyl-5-[[(~{Z})-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-1-[2-oxidanylidene-2-(spiro[1$l^{10}-ferrapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexa-2,4-diene-1,1'-1$l^{10}-ferrapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexa-3,5-diene]-2'-ylmethylamino)ethyl]sulfanyl-prop-1-en-2-yl]amino]-5-oxidanyl-pentanoic acid
6U1
6U1
Name:2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
Formula:C19 H17 N5 O3 S2
SMILES:C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(n2)c3c[nH]c4ncccc34)c1
InChi:InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25)
Definition date:2016-06-23
Last modified:2017-06-23
Release date:2017-06-28
Identifier:2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
6U2
6U2
Name:2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
Formula:C26 H30 N6 O2 S
SMILES:CN1CCN(CCCOc2cccc(CC(=O)Nc3scc(n3)c4c[nH]c5ncccc45)c2)CC1
InChi:InChI=1S/C26H30N6O2S/c1-31-10-12-32(13-11-31)9-4-14-34-20-6-2-5-19(15-20)16-24(33)30-26-29-23(18-35-26)22-17-28-25-21(22)7-3-8-27-25/h2-3,5-8,15,17-18H,4,9-14,16H2,1H3,(H,27,28)(H,29,30,33)
Definition date:2016-06-23
Last modified:2017-06-23
Release date:2017-06-28
Identifier:2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
6UU
6UU
Name:[2-(1~{H}-indol-3-yl)ethylamino]phosphonic acid
Formula:C10 H13 N2 O3 P
SMILES:O[P](O)(=O)NCCc1c[nH]c2ccccc12
InChi:InChI=1S/C10H13N2O3P/c13-16(14,15)12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2,(H3,12,13,14,15)
Definition date:2016-06-28
Last modified:2017-06-23
Release date:2017-06-28
Identifier:[2-(1~{H}-indol-3-yl)ethylamino]phosphonic acid
F62
F62
Name:N-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
Formula:C29 H31 N7 O3
SMILES:COc1cc(ccc1Nc2ncc3C(=CC(=O)N(c4cccc(NC(=O)C=C)c4)c3n2)C)N5CCN(C)CC5
InChi:InChI=1S/C29H31N7O3/c1-5-26(37)31-20-7-6-8-22(16-20)36-27(38)15-19(2)23-18-30-29(33-28(23)36)32-24-10-9-21(17-25(24)39-4)35-13-11-34(3)12-14-35/h5-10,15-18H,1,11-14H2,2-4H3,(H,31,37)(H,30,32,33)
Definition date:2016-09-30
Last modified:2017-06-23
Release date:2017-06-28
Identifier:~{N}-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
7HT
7HT
Name:1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
Formula:C28 H37 N6 O
SMILES:C[CH]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[CH](C[NH2+]1)Cn5cc(C)cn5
InChi:InChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1
Definition date:2016-11-01
Last modified:2017-06-21
Release date:2017-05-24
Identifier:1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
JC2
JC2
Name:(2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid
Formula:C19 H31 N4 O7 P
SMILES:CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCN)C(O)=O
InChi:InChI=1S/C19H31N4O7P/c1-13(2)10-16(17(24)22-15(8-9-20)18(25)26)23-31(28,29)12-21-19(27)30-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t15-,16-/m0/s1
Definition date:2016-12-13
Last modified:2017-06-16
Release date:2017-06-21
Identifier:(2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid
YE2
YE2
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
Formula:C29 H42 N7 O19 P3 S
SMILES:CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(O)=Cc4cc(O)cc(O)c4
InChi:InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-10,13-14,18,22-24,28,37-38,40-42H,3-6,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b20-9+/t18-,22-,23-,24+,28-/m1/s1
Definition date:2016-06-02
Last modified:2017-06-16
Release date:2017-06-21
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
7XD
7XD
Name:1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea
Formula:C27 H22 N4 O2
SMILES:Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4
InChi:InChI=1S/C27H22N4O2/c32-26-22(10-5-11-23(26)25-15-20-17-28-13-12-24(20)31-25)19-7-4-6-18(14-19)16-29-27(33)30-21-8-2-1-3-9-21/h1-15,17,31-32H,16H2,(H2,29,30,33)
Definition date:2016-12-09
Last modified:2017-06-16
Release date:2017-06-21
Identifier:1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea
7XJ
7XJ
Name:1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
Formula:C17 H16 N4 O
SMILES:Nc1nccc2cc(NC(=O)NCc3ccccc3)ccc12
InChi:InChI=1S/C17H16N4O/c18-16-15-7-6-14(10-13(15)8-9-19-16)21-17(22)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,18,19)(H2,20,21,22)
Definition date:2016-12-09
Last modified:2017-06-16
Release date:2017-06-21
Identifier:1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
7XM
7XM
Name:isoquinoline-1,6-diamine
Formula:C9 H9 N3
SMILES:Nc1ccc2c(ccnc2N)c1
InChi:InChI=1S/C9H9N3/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H,10H2,(H2,11,12)
Definition date:2016-12-09
Last modified:2017-06-16
Release date:2017-06-21
Identifier:isoquinoline-1,6-diamine

224931

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